5-(4-acetylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

C17H15NO4 — CID 13487061

IUPAC5-(4-acetylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESCC(=O)c1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1
InChIInChI=1S/C17H15NO4/c1-10(19)11-2-4-12(5-3-11)16(20)15-7-6-14-13(17(21)22)8-9-18(14)15/h2-7,13H,8-9H2,1H3,(H,21,22)
InChIKeyDMCJZCGEKRFHQZ-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.49
Rot. Bonds4

About 5-(4-acetylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

5-(4-acetylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (PubChem CID 13487061) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 5-(4-acetylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name5-(4-acetylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
PubChem CID13487061
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name5-(4-acetylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESCC(=O)c1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1
InChIInChI=1S/C17H15NO4/c1-10(19)11-2-4-12(5-3-11)16(20)15-7-6-14-13(17(21)22)8-9-18(14)15/h2-7,13H,8-9H2,1H3,(H,21,22)
InChIKeyDMCJZCGEKRFHQZ-UHFFFAOYSA-N
XLogP2.49
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 5-(4-acetylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (CID 13487061) is 5-(4-acetylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 5-(4-acetylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 5-(4-acetylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is CC(=O)c1ccc(C(=O)c2ccc3n2CCC3C(=O)O)cc1.
What is the InChIKey of 5-(4-acetylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The InChIKey is DMCJZCGEKRFHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-10(19)11-2-4-12(5-3-11)16(20)15-7-6-14-13(17(21)22)8-9-18(14)15/h2-7,13H,8-9H2,1H3,(H,21,22).
What are the key properties of 5-(4-acetylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
5-(4-acetylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 13487061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).